4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C15H14BrFN6O3 — CID 155237961

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCC2CCNC2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN6O3/c16-10-5-9(1-2-11(10)17)23-14(22-25-15(23)24)12-13(21-26-20-12)19-7-8-3-4-18-6-8/h1-2,5,8,18H,3-4,6-7H2,(H,19,21)
InChIKeyYEJOABBNSFNACO-UHFFFAOYSA-N
MW425.22 g/mol
LogP1.80
Rot. Bonds5

About 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 155237961) has the molecular formula C15H14BrFN6O3 and a molecular weight of 425.22 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID155237961
Molecular FormulaC15H14BrFN6O3
Molecular Weight425.22 g/mol
Exact Mass424.03
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2nonc2NCC2CCNC2)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C15H14BrFN6O3/c16-10-5-9(1-2-11(10)17)23-14(22-25-15(23)24)12-13(21-26-20-12)19-7-8-3-4-18-6-8/h1-2,5,8,18H,3-4,6-7H2,(H,19,21)
InChIKeyYEJOABBNSFNACO-UHFFFAOYSA-N
XLogP1.80
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;ethane
CID 145385747
4-(3-bromo-4-fluorophenyl)-3-[4-[2-[diamino(methyl)-λ4-sulfanyl]ethylamino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
CID 142330567
3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]-N-ethylpropane-1-sulfonamide
CID 139381464
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide
CID 175835295
[4-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]cyclohexyl]sulfamoyl carbamate
CID 175486766
2-[3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]propyl]-1-pentylguanidine
CID 146427714
[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl-prop-2-enylsulfamoyl] carbamate
CID 175227813
3-[4-(2-aminoethoxy)-1,2,5-oxadiazol-3-yl]-4-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-one;methanamine
CID 142341882
butyl N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethylsulfamoyl]carbamate
CID 131744752
N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide
CID 59148391
4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
CID 175203752
N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethyl]-1-hydroxy-2,1-benzoxaborinine-8-carboxamide
CID 140927608

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 155237961) is 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2nonc2NCC2CCNC2)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is YEJOABBNSFNACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN6O3/c16-10-5-9(1-2-11(10)17)23-14(22-25-15(23)24)12-13(21-26-20-12)19-7-8-3-4-18-6-8/h1-2,5,8,18H,3-4,6-7H2,(H,19,21).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 425.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(pyrrolidin-3-ylmethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 155237961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).